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Geometry for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene) 1A1 C2V

1910171554
InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1- INChIKey=UPVJEODAZWTJKZ-UPHRSURJSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6650 0.4126   0.4126 0.0000 0.6650
C2 0.0000 -0.6650 0.4126   0.4126 0.0000 -0.6650
F3 0.0000 1.3294 1.5673   1.5673 0.0000 1.3294
F4 0.0000 -1.3294 1.5673   1.5673 0.0000 -1.3294
Cl5 0.0000 1.6632 -0.9754   -0.9754 0.0000 1.6632
Cl6 0.0000 -1.6632 -0.9754   -0.9754 0.0000 -1.6632
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3300 1.3321 2.3045 1.7096 2.7105
C2 1.3300 2.3045 1.3321 2.7105 1.7096
F3 1.3321 2.3045 2.6587 2.5645 3.9269
F4 2.3045 1.3321 2.6587 3.9269 2.5645
Cl5 1.7096 2.7105 2.5645 3.9269 3.3264
Cl6 2.7105 1.7096 3.9269 2.5645 3.3264
Maximum atom distance is 3.9269Å between atoms F3 and Cl6.
picture of cis-1,2-dichloro-1,2-difluoroethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 119.913 C1 C2 Cl6 125.723
C2 C1 F3 119.913 C2 C1 Cl5 125.723
F3 C1 Cl5 114.364 F4 C2 Cl6 114.364

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.